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COMGENEX-ZINC04928042

 MMsINC code: MMs01170484
Type: Tautomer
Formula: C18H30N4O3S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCCCCC)CCN1CCOCC1
InChI:   InChI=1/C18H30N4O3S/c1-2-3-4-5-6-17(24)22(9-8-21-10-12-25-13-11-21)15-16(23)20-18-19-7-14-26-18/h7,14H,2-6,8-13,15H2,1H3,(H,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.529 g/mol  logS: -3.5843  SlogP: 2.2128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910778  Sterimol/B1: 2.96705  Sterimol/B2: 3.96354  Sterimol/B3: 3.98008
  Sterimol/B4: 11.3132  Sterimol/L: 18.8757 
 
 Surface and Volume Properties
  Accessible surface: 702.024  Positive charged surface: 537.392  Negative charged surface: 164.632  Volume: 373.625
  Hydrophobic surface: 565.124  Hydrophilic surface: 136.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01170483
COMGENEX-ZINC04928042